Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL2065113 | 0.95 | — | — | |
| Hydrochloric Acid SCHEMBL600353 | 0.91 | — | — | |
| Water SCHEMBL4751856 | 0.80 | — | — | |
| Water SCHEMBL6840073 | 0.80 | ALDH1A1 (0.36) | — | |
| Acetic Acid SCHEMBL319523 | 0.78 | FFAR3 (0.47) | — | |
| Formic Acid SCHEMBL2680474 | 0.78 | FDPS (0.32) | — | |
| SCHEMBL16817799 | 0.76 | — | — | |
| SCHEMBL17006478 | 0.76 | — | — | |
| SCHEMBL27755685 | 0.76 | — | — | |
| SCHEMBL2462056 | 0.76 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 49 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-115651162-B | Polyisocyanate composition with low free monomer, high compatibility and good dilution stability and preparation method thereof | 万华化学集团股份有限公司 | 2025-02-18 | — | — | CN | claimed |
| CN-115286588-B | Process for the preparation of pentamethylene isocyanurate | 中海油常州涂料化工研究院有限公司 | 2024-07-09 | — | — | CN | claimed |
| CN-117186020-A | Preparation method of pentamethylene diisocyanate trimer | 中海油常州涂料化工研究院有限公司 | 2023-12-08 | — | — | CN | claimed |
| CN-116041665-A | Preparation method of isocyanate curing agent with high trimer content | 南京工业大学 | 2023-05-02 | — | — | CN | claimed |
| CN-115286588-A | Process for preparing pentamethylene isocyanurate | 中海油常州涂料化工研究院有限公司 | 2022-11-04 | — | — | CN | claimed |
| CN-117186020-B | Preparation method of pentamethylene diisocyanate trimer | 中海油常州涂料化工研究院有限公司 | 2026-05-12 | — | — | CN | disclosed |
| EP-4587494-A1 | POLYISOCYANURATE PLASTICS WITH RUBBER-LIKE PROPERTIES | Sika Technology AG (CH) | 2025-07-23 | — | — | EP | disclosed |
| CN-115772252-B | TDI curing agent with low free monomer and good matte property, preparation method and application thereof | 万华化学集团股份有限公司 | 2025-04-01 | — | — | CN | disclosed |
| CN-115651162-B | Polyisocyanate composition with low free monomer, high compatibility and good dilution stability and preparation method thereof | 万华化学集团股份有限公司 | 2025-02-18 | — | — | CN | disclosed |
| CN-115286588-B | Process for the preparation of pentamethylene isocyanurate | 中海油常州涂料化工研究院有限公司 | 2024-07-09 | — | — | CN | disclosed |
| WO-2024052537-A1 | POLYISOCYANURATE PLASTICS WITH RUBBER-LIKE PROPERTIES | SIKA TECHNOLOGY AG (CH) | 2024-03-14 | — | — | WO | disclosed |
| CN-117186020-A | Preparation method of pentamethylene diisocyanate trimer | 中海油常州涂料化工研究院有限公司 | 2023-12-08 | — | — | CN | disclosed |
| WO-2009101027-A1 | ELASTOMERIC MATERIALS HAVING A HIGH HARDBLOCK CONTENT AND PROCESS FOR PREPARING THEM | HUNTSMAN INTERNATIONAL LLC (US) | 2009-08-20 | — | — | WO | disclosed |
| WO-2008110604-A1 | POLYISOCYANATE-BASED ADHESIVE | HUNTSMAN INTERNATIONAL LLC (US) | 2008-09-18 | — | — | WO | disclosed |
| WO-2008110602-A1 | POLYISOCYANATE-BASED ADHESIVE | HUNTSMAN INTERNATIONAL LLC (US) | 2008-09-18 | — | — | WO | disclosed |
| WO-2008110605-A1 | POLYISOCYANATE-BASED ADHESIVE | HUNTSMAN INTERNATIONAL LLC (US) | 2008-09-18 | — | — | WO | disclosed |
| EP-1970420-A1 | Polyisocyanate-based adhesive composition | HUNTSMAN INTERNATIONAL LLC (US) | 2008-09-17 | — | — | EP | disclosed |
| US-7405258-B2 | Method for producing polyurethane emulsion for aqueous one-component coating agent | NIPPON POLYURETHANE INDUSTRY CO., LTD. (JP) | 2008-07-29 | — | — | US | disclosed |
| US-20070155894-A1 | Method for producing polyurethane emulsion for aqueous one-component coating agent | NIPPON POLYURETHANE INDUSTRY CO., LTD. | 2007-07-05 | — | — | US | disclosed |
| EP-1721947-A1 | PROCESS FOR PRODUCING POLYURETHANE EMULSION FOR WATER-BASED ONE-PACK TYPE COATING MATERIAL | Nippon Polyurethane Industry Co., Ltd. (JP) | 2006-11-15 | — | — | EP | disclosed |